58300360
  -OEChem-04192416133D

 33 35  0     0  0  0  0  0  0999 V2000
    1.3765   -2.5249    0.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    0.4252    0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    2.3174    0.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.3253    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    0.1881    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -1.5523   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -0.3089   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -1.5429   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.6325    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    1.7267    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -2.6243    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    0.3373   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    0.0861    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579    1.5871   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    1.5943   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -3.9546   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.4944    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    1.9953   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    1.4489   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.5879    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    1.0238    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -2.3420   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    2.2780    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695   -0.1700   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -0.6534    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    2.0329   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215    2.1162   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -3.7781   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -4.4116   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -4.6357   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    0.0702    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    2.7401   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    1.7673   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58300360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
17
21
22
20
5
16
14
19
4
10
15
9
7
18
13
3
2
8
6
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.4
11 0.6
12 -0.11
13 -0.15
14 -0.15
15 0.02
16 0.06
17 -0.15
18 -0.15
19 -0.15
2 0.29
22 0.15
23 0.06
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
31 0.15
32 0.15
33 0.15
4 -0.33
5 0.32
6 -0.09
7 -0.2
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 2 3 10 cation
5 2 4 6 7 8 rings
6 2 3 7 10 12 15 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
037997C800000001

> <PUBCHEM_MMFF94_ENERGY>
44.4807

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.479

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18342454868029996988
11640471 11 17968940928199069060
12173636 292 18339075016072080389
12422481 6 17687156726986414514
12500047 106 18341611581472049976
12553582 1 17329990712331459066
12592029 89 18336272270938883339
12788726 201 17829606511181029122
14181834 199 18053947242669521110
14790565 3 18195537119768697465
14840074 17 17897700125962995850
15475509 35 12102694555015840133
15775835 57 18040151846464582932
16752209 62 18268419308007614387
16945 1 18198057178089992954
17134986 127 18408324367318438996
18186145 218 17917433176182133360
18785283 64 18120390765038492387
19591789 44 18051692441401832627
19868273 293 18337954596717515536
20510252 161 18197782317410235105
20645476 183 18335135448814304982
21250096 35 10231758877063106757
21524375 3 18260544536967509217
22907989 373 17978237380278619150
23366157 5 18046347431521144307
23419403 2 16331959313594731459
23557571 272 17769366459459612976
25147074 1 17915170227450946769
298252 57 18334857242465709360
3060560 45 18335698304578950990
3091708 16 9266153480404873963
474 4 18260828146748648801
6138700 20 18123474878513339070
7364860 26 18126842686264261851
74978 22 18265616679002259468
81228 2 17548691241501771091
90525 40 18336267924300006680
9709674 26 18129106804502763542

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
6.69
3.4
1.08
1.98
3.51
-0.02
-4.99
1.58
-0.85
0.62
0.38
-0.19
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.269

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$